tert-butyl 4-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-[1,3]thiazolo[4,5-c]pyridazin-6-yl]-methylamino]piperidine-1-carboxylate

C27H33N7O4S — CID 150788885

About tert-butyl 4-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-[1,3]thiazolo[4,5-c]pyridazin-6-yl]-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-[1,3]thiazolo[4,5-c]pyridazin-6-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 150788885) has the molecular formula C27H33N7O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is tert-butyl 4-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-[1,3]thiazolo[4,5-c]pyridazin-6-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-[1,3]thiazolo[4,5-c]pyridazin-6-yl]-methylamino]piperidine-1-carboxylate
• PubChem CID: 150788885
• Molecular Formula: C27H33N7O4S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.23
• IUPAC Name: tert-butyl 4-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-[1,3]thiazolo[4,5-c]pyridazin-6-yl]-methylamino]piperidine-1-carboxylate
• SMILES: COCOc1cc(-n2ccnc2)ccc1-c1cc2sc(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)nc2nn1
• InChI: InChI=1S/C27H33N7O4S/c1-27(2,3)38-26(35)33-11-8-18(9-12-33)32(4)25-29-24-23(39-25)15-21(30-31-24)20-7-6-19(34-13-10-28-16-34)14-22(20)37-17-36-5/h6-7,10,13-16,18H,8-9,11-12,17H2,1-5H3
• InChIKey: KDKRTAKHTOHOIE-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 107.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-[1,3]thiazolo[4,5-c]pyridazin-6-yl]-methylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-[1,3]thiazolo[4,5-c]pyridazin-6-yl]-methylamino]piperidine-1-carboxylate (CID 150788885) is tert-butyl 4-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-[1,3]thiazolo[4,5-c]pyridazin-6-yl]-methylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-[1,3]thiazolo[4,5-c]pyridazin-6-yl]-methylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-[1,3]thiazolo[4,5-c]pyridazin-6-yl]-methylamino]piperidine-1-carboxylate is COCOc1cc(-n2ccnc2)ccc1-c1cc2sc(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)nc2nn1.

What is the InChIKey of tert-butyl 4-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-[1,3]thiazolo[4,5-c]pyridazin-6-yl]-methylamino]piperidine-1-carboxylate?

The InChIKey is KDKRTAKHTOHOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4S/c1-27(2,3)38-26(35)33-11-8-18(9-12-33)32(4)25-29-24-23(39-25)15-21(30-31-24)20-7-6-19(34-13-10-28-16-34)14-22(20)37-17-36-5/h6-7,10,13-16,18H,8-9,11-12,17H2,1-5H3.

What are the key properties of tert-butyl 4-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-[1,3]thiazolo[4,5-c]pyridazin-6-yl]-methylamino]piperidine-1-carboxylate?

tert-butyl 4-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-[1,3]thiazolo[4,5-c]pyridazin-6-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 551.67 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]-[1,3]thiazolo[4,5-c]pyridazin-6-yl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 150788885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).